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AcTb5Er3

Alexandria ALEX

Alex-ID: agm005961877 · Space group: C2/c (#15)

Basic Information

Formula
AcTb5Er3
Alex-ID
agm005961877
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
588.45
ų
Cell a
9.9019
Å
Cell b
9.0620
Å
Cell c
13.2903
Å
α angle
132.59
°
β angle
90.00
°
γ angle
123.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb5Er3
Ac
2.00 · 11.1%
Tb
10.00 · 55.6%
Er
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0961
eV/atom
Formation energy
0.0924
eV/atom
Corrected total energy
-80.2538
eV
Raw total energy
-80.2538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
29.5069
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

AB3C5_181_spg148

Decomposition

Tb5Er4 Tb5Er Ac

Computed at

2023-08-05 22:09:28.031193

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005961877).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005961877
data_agm005961877
_cell_length_a     9.90194
_cell_length_b     9.06196
_cell_length_c     13.29027
_cell_angle_alpha  132.59188
_cell_angle_beta   90.00000
_cell_angle_gamma  123.11676
_cell_volume       588.45421
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.84647 1.00000 0.75000 1.00000
  Ac2 Ac 0.15353 0.00000 0.25000 1.00000
  Tb1 Tb 0.18507 1.00000 0.75000 1.00000
  Tb2 Tb 0.50408 0.65522 0.90404 1.00000
  Tb3 Tb 0.80845 0.31668 0.07553 1.00000
  Tb4 Tb 0.49592 0.34478 0.09596 1.00000
  Tb5 Tb 0.49177 0.68332 0.42447 1.00000
  Tb6 Tb 0.81493 0.00000 0.25000 1.00000
  Tb7 Tb 0.15114 0.65522 0.40404 1.00000
  Tb8 Tb 0.84886 0.34478 0.59596 1.00000
  Tb9 Tb 0.50823 0.31668 0.57553 1.00000
  Tb10 Tb 0.19155 0.68332 0.92447 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.67281 0.33230 0.33131 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.32719 0.66770 0.66869 1.00000
  Er5 Er 0.65949 0.33230 0.83131 1.00000
  Er6 Er 0.34051 0.66770 0.16869 1.00000
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